IngentaConnect Molecular dynamic studies of the compatibility of some cellulose ...

Authors: Derecskei, B.¹; Derecskei-Kovacs, A.¹

Source: Molecular Simulation, Volume 32, Number 2, February 2006 , pp. 109-115(7)

Abstract:

Molecular dynamics techniques were used to study oligomers that mimic cellulose and various derivatives in the amorphous phase, including cellulose (C), methyl cellulose (MC), hydroxypropyl cellulose (HPC), and carboxymethyl cellulose (CMC). Densities and solubility parameters were determined for a series of oligomers with increasing chain length. Both properties were found to change linearly with the degree of polymerization (from monomers to dodecamers). Extrapolated predictions of the densities (g/cm 3 ) for long chain polymers are: C, 1.42; MC, 1.33; HPC, 1.30; and CMC, 1.42. Computed values for the solubility parameter (MPa 1/2 ) are: C, 25.39; MC, 21.43; HPC, 21.70; and CMC, 24.35. We also evaluated the sensitivity of the solubility parameter to changes in the calculated density and found the dependence to be significant. The calculated solubility parameters were evaluated against experimental and other theoretical values as well as against selected ionic liquids comprised of cations in the imidazolium family and the chloride and trifluoroacetate anions.

Keywords: Cellulose; Ionic liquid; Density; Solubility parameter; Simulation; COMPASS

Document Type: Research article

DOI: 10.1080/08927020600669627

Affiliations: 1: Lyondell Chemicals, Research Center Baltimore, Glen Burnie, MD, USA

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Molecular dynamic studies of the compatibility of some cellulose derivatives with selected ionic liquids